Desmosterol
PubChem CID: 439577
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| Compound Synonyms | DESMOSTEROL, 313-04-2, 24-Dehydrocholesterol, desmesterol, cholest-5,24-dien-3beta-ol, Cholesta-5,24-dien-3beta-ol, CHEBI:17737, NSC 226126, UNII-ANP93865R8, C27H44O, 3beta-cholesta-5,24-dien-3-ol, ANP93865R8, DESMOSTEROL [MI], EINECS 206-236-2, Cholesta-5,24-dien-3-ol, (3beta)-, Cholesta-5,24-dien-3b-ol, 5,24-Cholestadien-3beta-ol, Cholesta-5,24-dien-3-ol, (3.beta.)-, (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, 3b-Cholesta-5,24-dien-3-ol, DTXSID10878676, Delta5,24-cholestadien-3-beta-ol, NSC-226126, (3.BETA.)-CHOLESTA-5,24-DIEN-3-OL, Cholesta-5,24-dien-3-ol, Demosterol, 24 Dehydrocholesterol, 24,25-Dehydrocholesterol, 3, A-Hydroxy-5,24-cholestadiene, (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol, MHQ, SCHEMBL156561, Desmosterol, >=84% (GC), CHEMBL455876, GTPL2748, Cholesta-5,24-dien-3I2-ol, Cholesta-5,24-dien-3-beta-ol, 3I2-cholesta-5,24-dien-3-ol, DTXCID501016718, BDBM50280402, LMST01010016, (3beta)-Cholesta-5,24-dien-3-ol, (3I2)-Cholesta-5,24-dien-3-ol, AKOS025146947, FD21370, HY-113224, CS-0059348, NS00005490, Cholesta-5,24-dien-3-ol, (3beta)-(9CI), C01802, F87896, Q3024529, (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((R)-6-methylhept-5-en-2-yl)-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol, 206-236-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Np Classifier Class | Cholestane steroids |
| Deep Smiles | O[C@H]CC[C@]C=CC[C@@H][C@@H]6CC[C@][C@H]6CC[C@@H]5[C@@H]CCC=CC)C)))))C))))))C))))))))C6))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Steroids and steroid derivatives |
| Scaffold Graph Node Level | C1CCC2C(C1)CCC1C3CCCC3CCC21 |
| Classyfire Subclass | Cholestane steroids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | Q15392, P9WPP1, P51449 |
| Iupac Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Prediction Hob | 1.0 |
| Class | Steroids and steroid derivatives |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT103 |
| Xlogp | 8.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Cholestane steroids |
| Gsk 4 400 Rule | False |
| Molecular Formula | C27H44O |
| Scaffold Graph Node Bond Level | C1=C2CCCCC2C2CCC3CCCC3C2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AVSXSVCZWQODGV-DPAQBDIFSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.8518518518518519 |
| Logs | -6.578 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 6.135 |
| Synonyms | 24-Dehydrocholesterol, 3beta-Cholesta-5,24-dien-3-ol, Cholesta-5,24-dien-3beta-ol, 3b-Cholesta-5,24-dien-3-ol, 3Β-cholesta-5,24-dien-3-ol, Cholesta-5,24-dien-3b-ol, Cholesta-5,24-dien-3β-ol, Cholest-5,24-dien-3beta-ol, Cholesta-5,24-dien-3-ol, 24 Dehydrocholesterol, Demosterol, (3beta)-Cholesta-5,24-dien-3-ol, (3Β)-cholesta-5,24-dien-3-ol, 24,25-Dehydrocholesterol, Desmosterol, 24-dehydrocholesterol, desmosterol |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, CO |
| Compound Name | Desmosterol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.339 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.339 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 384.6 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -7.1709176 |
| Inchi | InChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h7,9,19,21-25,28H,6,8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1 |
| Smiles | C[C@H](CCC=C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Taxonomy Direct Parent | Cholesterols and derivatives |
| Np Classifier Superclass | Steroids |
- 1. Outgoing r'ship
FOUND_INto/from Anodendron Affine (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cedrela Salvadorensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
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FOUND_INto/from Rubia Tetragona (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Schizanthus Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Sphaeranthus Confertifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
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